
 CHEMBL2304129

230235  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2304129

>  <PubChem CID>
44271546

>  <Formula>
C81H113N17O18S

>  <Molecular Weight>
1644.956000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
20

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CN(C)C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCNC(=O)OCC4=CC=CC=C4)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)OCC6=CC=CC=C6

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@H](CCSC)C(=O)OC)NC(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCNC(=O)OCC4=CC=CC=C4)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)OCC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C81H113N17O18S/c1-51(2)45-61(71(104)92-60(39-44-117-5)78(111)114-4)88-68(101)48-96(3)75(108)63(47-53-25-12-7-13-26-53)94-72(105)62(46-52-23-10-6-11-24-52)93-70(103)56(35-37-66(82)99)89-69(102)57(36-38-67(83)100)90-73(106)64-33-21-42-97(64)76(109)58(31-18-19-40-87-80(112)115-49-54-27-14-8-15-28-54)91-74(107)65-34-22-43-98(65)77(110)59(32-20-41-86-79(84)85)95-81(113)116-50-55-29-16-9-17-30-55/h6-17,23-30,51,56-65H,18-22,31-50H2,1-5H3,(H2,82,99)(H2,83,100)(H,87,112)(H,88,101)(H,89,102)(H,90,106)(H,91,107)(H,92,104)(H,93,103)(H,94,105)(H,95,113)(H4,84,85,86)/t56-,57-,58-,59-,60+,61-,62+,63-,64-,65-/m0/s1

>  <InChI Key>
BPDYNWCBFWOORV-HZNGFKRSSA-N

